2-[(2R,4R,5S,6S)-2,5,6-trimethyl-1,3-dioxan-4-yl]phenol

C13H18O3 — CID 98170311

IUPAC2-[(2R,4R,5S,6S)-2,5,6-trimethyl-1,3-dioxan-4-yl]phenol
SMILESC[C@@H]1O[C@@H](C)[C@H](C)[C@H](c2ccccc2O)O1
InChIInChI=1S/C13H18O3/c1-8-9(2)15-10(3)16-13(8)11-6-4-5-7-12(11)14/h4-10,13-14H,1-3H3/t8-,9-,10+,13+/m0/s1
InChIKeyOSYQUVFLQIPNCW-QISWUMQESA-N
MW222.28 g/mol
LogP2.85
Rot. Bonds1

About 2-[(2R,4R,5S,6S)-2,5,6-trimethyl-1,3-dioxan-4-yl]phenol

2-[(2R,4R,5S,6S)-2,5,6-trimethyl-1,3-dioxan-4-yl]phenol (PubChem CID 98170311) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-[(2R,4R,5S,6S)-2,5,6-trimethyl-1,3-dioxan-4-yl]phenol.

Molecular Properties

Compound Name2-[(2R,4R,5S,6S)-2,5,6-trimethyl-1,3-dioxan-4-yl]phenol
PubChem CID98170311
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-[(2R,4R,5S,6S)-2,5,6-trimethyl-1,3-dioxan-4-yl]phenol
SMILESC[C@@H]1O[C@@H](C)[C@H](C)[C@H](c2ccccc2O)O1
InChIInChI=1S/C13H18O3/c1-8-9(2)15-10(3)16-13(8)11-6-4-5-7-12(11)14/h4-10,13-14H,1-3H3/t8-,9-,10+,13+/m0/s1
InChIKeyOSYQUVFLQIPNCW-QISWUMQESA-N
XLogP2.85
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2R,4R,5S,6S)-2,5,6-trimethyl-1,3-dioxan-4-yl]phenol with MolForge

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Related Compounds

(2S,4S,5R,6S)-2,4,5-trimethyl-6-phenyl-1,3-dioxane
CID 132539210
2,4-dimethyl-5-(2-methylphenyl)-1,3-dioxolane
CID 118140942
(2R,4R,5S,6R)-2,4,5-trimethyl-6-(4-methylphenyl)-1,3-dioxane
CID 13179340
(2S,4R,4aS,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine
CID 99128878
2-(dioxiran-3-yl)phenol
CID 87283547
2-[(1S,2R)-2-methylcyclopropyl]phenol
CID 176896077
2-[(2R,4aS,6R,8aS)-2-(2-hydroxyphenyl)-3,7-dimethyl-2,4,4a,6,8,8a-hexahydro-[1,3]oxazino[6,5-e][1,3]oxazin-6-yl]phenol
CID 11792584
5-(2,5,6-trimethyl-1,3-dioxan-4-yl)-1,3-benzodioxole
CID 13179341
2-(5-methyl-1,3-dioxan-2-yl)phenol
CID 45117153
methyl (2R)-5-(2-iodophenyl)-2-methyl-1,3-dioxolane-4-carboxylate
CID 175424086
(1R,3R)-2-methyl-2,3-dihydro-1H-indene-1,3-diol
CID 10535021
2-[(2R,4R,5R)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]phenol
CID 932898

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R,5S,6S)-2,5,6-trimethyl-1,3-dioxan-4-yl]phenol?
The IUPAC name of 2-[(2R,4R,5S,6S)-2,5,6-trimethyl-1,3-dioxan-4-yl]phenol (CID 98170311) is 2-[(2R,4R,5S,6S)-2,5,6-trimethyl-1,3-dioxan-4-yl]phenol.
What is the SMILES notation for 2-[(2R,4R,5S,6S)-2,5,6-trimethyl-1,3-dioxan-4-yl]phenol?
The canonical SMILES for 2-[(2R,4R,5S,6S)-2,5,6-trimethyl-1,3-dioxan-4-yl]phenol is C[C@@H]1O[C@@H](C)[C@H](C)[C@H](c2ccccc2O)O1.
What is the InChIKey of 2-[(2R,4R,5S,6S)-2,5,6-trimethyl-1,3-dioxan-4-yl]phenol?
The InChIKey is OSYQUVFLQIPNCW-QISWUMQESA-N. The full InChI is InChI=1S/C13H18O3/c1-8-9(2)15-10(3)16-13(8)11-6-4-5-7-12(11)14/h4-10,13-14H,1-3H3/t8-,9-,10+,13+/m0/s1.
What are the key properties of 2-[(2R,4R,5S,6S)-2,5,6-trimethyl-1,3-dioxan-4-yl]phenol?
2-[(2R,4R,5S,6S)-2,5,6-trimethyl-1,3-dioxan-4-yl]phenol has a molecular weight of 222.28 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R,5S,6S)-2,5,6-trimethyl-1,3-dioxan-4-yl]phenol is sourced from PubChem (CID 98170311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).